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Compound Detail

CHEMBL4447154

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O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCCCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447154
Phase Preclinical
Structure Type MOL
InChI Key RNJQQUREALOXBR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.68
ALogP
4
HBA
0
HBD
67.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO4
MW 309.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.01

Activity Summary

IC50 3 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CT26
CHEMBL613866
 IC50 6.02 6.02 950.0 1
HT-29
CHEMBL384
 IC50 5.8 5.8 1570.0 1
U-251
CHEMBL615022
 IC50 5.67 5.67 2160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CT26 IC50 = 950.0 nM 6.02 Antiproliferative activity against mouse CT26 cells after 72 hrs by MTT assay 30472602
HT-29 IC50 = 1570.0 nM 5.8 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30472602
U-251 IC50 = 2160.0 nM 5.67 Antiproliferative activity against human U251 cells after 72 hrs by MTT assay 30472602

Literature References

PubMed DOI Target Context # Activities
31814956 10.1039/C9MD00295B Mycobacterium tuberculosis 8
30472602 10.1016/j.ejmech.2018.10.067 HepG2 1
30472602 10.1016/j.ejmech.2018.10.067 U-251 1
30472602 10.1016/j.ejmech.2018.10.067 PC-3 1
30472602 10.1016/j.ejmech.2018.10.067 CT26 1
30472602 10.1016/j.ejmech.2018.10.067 HT-29 1

Data from ChEMBL 36 via Core Engine